FMO DATABASE

FMODB ID: 5JZKZ

Calculation Name: 2WS9-3-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WS9

Chain ID: 3

ChEMBL ID:

UniProt ID: B9VV85

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2249838.637214
FMO2-HF: Nuclear repulsion	2164902.245615
FMO2-HF: Total energy	-84936.391599
FMO2-MP2: Total energy	-85185.139806

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(3:1:ALA)

Summations of interaction energy for fragment #1(3:1:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.412	1.317	-0.007	-0.376	-0.522	0.001

Interaction energy analysis for fragmet #1(3:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	3	3	ILE	0	0.027	0.004	3.914	0.042	0.947	-0.007	-0.376	-0.522	0.001
4	3	4	ARG	1	0.936	0.969	6.251	0.555	0.555	0.000	0.000	0.000	0.000
5	3	5	VAL	0	0.022	0.017	8.256	-0.083	-0.083	0.000	0.000	0.000	0.000
6	3	6	VAL	0	-0.023	-0.020	11.824	0.092	0.092	0.000	0.000	0.000	0.000
7	3	7	SER	0	0.004	0.007	15.358	-0.029	-0.029	0.000	0.000	0.000	0.000
8	3	8	VAL	0	0.010	0.015	18.478	0.015	0.015	0.000	0.000	0.000	0.000
9	3	9	PRO	0	-0.002	-0.003	21.381	0.007	0.007	0.000	0.000	0.000	0.000
10	3	10	GLU	-1	-0.886	-0.955	24.438	-0.073	-0.073	0.000	0.000	0.000	0.000
11	3	11	SER	0	-0.071	-0.045	21.734	-0.008	-0.008	0.000	0.000	0.000	0.000
12	3	12	ASP	-1	-0.888	-0.920	23.205	-0.063	-0.063	0.000	0.000	0.000	0.000
13	3	13	SER	0	-0.086	-0.045	25.409	0.007	0.007	0.000	0.000	0.000	0.000
14	3	14	PHE	0	-0.005	-0.019	28.014	-0.006	-0.006	0.000	0.000	0.000	0.000
15	3	15	MET	0	-0.009	-0.005	27.435	-0.008	-0.008	0.000	0.000	0.000	0.000
16	3	16	SER	0	0.041	0.017	31.251	-0.005	-0.005	0.000	0.000	0.000	0.000
17	3	17	SER	0	-0.046	-0.019	32.959	0.001	0.001	0.000	0.000	0.000	0.000
18	3	18	VAL	0	0.032	0.025	27.573	-0.002	-0.002	0.000	0.000	0.000	0.000
19	3	19	PRO	0	-0.045	-0.023	28.853	0.001	0.001	0.000	0.000	0.000	0.000
20	3	20	ASP	-1	-0.873	-0.916	23.784	-0.174	-0.174	0.000	0.000	0.000	0.000
21	3	21	ASN	0	-0.116	-0.070	24.912	0.017	0.017	0.000	0.000	0.000	0.000
22	3	22	SER	0	0.016	0.010	25.584	-0.004	-0.004	0.000	0.000	0.000	0.000
23	3	23	THR	0	0.016	0.004	22.756	-0.006	-0.006	0.000	0.000	0.000	0.000
24	3	24	PRO	0	-0.012	0.002	24.270	0.013	0.013	0.000	0.000	0.000	0.000
25	3	25	LEU	0	0.021	-0.006	25.404	-0.003	-0.003	0.000	0.000	0.000	0.000
26	3	26	TYR	0	-0.027	-0.012	28.097	0.006	0.006	0.000	0.000	0.000	0.000
27	3	27	PRO	0	0.023	0.000	27.287	0.000	0.000	0.000	0.000	0.000	0.000
28	3	28	LYS	1	0.937	0.961	28.590	0.091	0.091	0.000	0.000	0.000	0.000
29	3	29	VAL	0	0.046	0.037	32.448	0.004	0.004	0.000	0.000	0.000	0.000
30	3	30	VAL	0	-0.006	-0.001	35.700	-0.002	-0.002	0.000	0.000	0.000	0.000
31	3	31	VAL	0	-0.006	0.006	37.956	0.004	0.004	0.000	0.000	0.000	0.000
32	3	32	PRO	0	0.033	0.025	40.437	-0.001	-0.001	0.000	0.000	0.000	0.000
33	3	33	PRO	0	0.002	0.005	44.010	-0.002	-0.002	0.000	0.000	0.000	0.000
34	3	34	ARG	1	0.899	0.929	41.434	0.056	0.056	0.000	0.000	0.000	0.000
35	3	35	GLN	0	0.058	0.010	47.998	-0.002	-0.002	0.000	0.000	0.000	0.000
36	3	36	VAL	0	-0.034	0.005	49.784	0.001	0.001	0.000	0.000	0.000	0.000
37	3	37	PRO	0	0.028	0.006	51.962	-0.001	-0.001	0.000	0.000	0.000	0.000
38	3	38	GLY	0	0.036	0.020	54.331	0.000	0.000	0.000	0.000	0.000	0.000
39	3	39	ARG	1	0.934	0.975	43.731	0.052	0.052	0.000	0.000	0.000	0.000
40	3	40	PHE	0	0.016	0.021	49.544	0.000	0.000	0.000	0.000	0.000	0.000
41	3	41	THR	0	-0.047	-0.044	45.499	-0.001	-0.001	0.000	0.000	0.000	0.000
42	3	42	ASN	0	0.050	0.026	45.756	-0.001	-0.001	0.000	0.000	0.000	0.000
43	3	43	PHE	0	0.063	0.027	46.451	0.002	0.002	0.000	0.000	0.000	0.000
44	3	44	ILE	0	0.017	0.006	50.133	0.002	0.002	0.000	0.000	0.000	0.000
45	3	45	ASP	-1	-0.867	-0.935	50.756	-0.041	-0.041	0.000	0.000	0.000	0.000
46	3	46	VAL	0	0.000	0.006	53.054	0.002	0.002	0.000	0.000	0.000	0.000
47	3	47	ALA	0	0.012	0.014	54.772	0.002	0.002	0.000	0.000	0.000	0.000
48	3	48	LYS	1	0.812	0.909	53.177	0.039	0.039	0.000	0.000	0.000	0.000
49	3	49	GLN	0	-0.083	-0.029	54.555	0.001	0.001	0.000	0.000	0.000	0.000
50	3	50	THR	0	-0.023	-0.015	58.415	0.001	0.001	0.000	0.000	0.000	0.000
51	3	51	TYR	0	-0.014	0.028	60.981	0.000	0.000	0.000	0.000	0.000	0.000
52	3	52	SER	0	-0.056	-0.029	62.282	0.000	0.000	0.000	0.000	0.000	0.000
53	3	53	PHE	0	0.009	-0.004	64.574	0.000	0.000	0.000	0.000	0.000	0.000
54	3	54	CYS	0	-0.012	0.001	66.597	-0.001	-0.001	0.000	0.000	0.000	0.000
55	3	55	SER	0	-0.038	-0.024	67.633	0.000	0.000	0.000	0.000	0.000	0.000
56	3	56	ILE	0	0.034	0.031	69.584	0.000	0.000	0.000	0.000	0.000	0.000
57	3	57	SER	0	-0.016	0.000	72.857	0.001	0.001	0.000	0.000	0.000	0.000
58	3	58	GLY	0	-0.009	-0.001	71.498	0.001	0.001	0.000	0.000	0.000	0.000
59	3	59	LYS	1	0.867	0.934	72.579	0.015	0.015	0.000	0.000	0.000	0.000
60	3	60	PRO	0	0.002	0.014	71.021	0.000	0.000	0.000	0.000	0.000	0.000
61	3	61	TYR	0	-0.024	-0.030	72.293	0.000	0.000	0.000	0.000	0.000	0.000
62	3	62	PHE	0	0.057	0.034	75.198	0.000	0.000	0.000	0.000	0.000	0.000
63	3	63	GLU	-1	-0.796	-0.888	77.848	-0.013	-0.013	0.000	0.000	0.000	0.000
64	3	64	VAL	0	0.049	0.041	81.639	0.000	0.000	0.000	0.000	0.000	0.000
65	3	65	THR	0	0.039	0.000	84.586	0.000	0.000	0.000	0.000	0.000	0.000
66	3	66	ASN	0	0.041	0.036	88.183	0.000	0.000	0.000	0.000	0.000	0.000
67	3	67	THR	0	-0.034	-0.015	90.419	0.000	0.000	0.000	0.000	0.000	0.000
68	3	68	SER	0	-0.049	-0.049	86.019	0.000	0.000	0.000	0.000	0.000	0.000
69	3	69	GLY	0	0.002	0.019	87.389	0.000	0.000	0.000	0.000	0.000	0.000
70	3	70	ASP	-1	-0.793	-0.889	85.520	-0.013	-0.013	0.000	0.000	0.000	0.000
71	3	71	GLU	-1	-0.863	-0.920	83.351	-0.013	-0.013	0.000	0.000	0.000	0.000
72	3	72	PRO	0	-0.043	-0.015	77.983	0.000	0.000	0.000	0.000	0.000	0.000
73	3	73	LEU	0	-0.031	-0.024	79.770	0.000	0.000	0.000	0.000	0.000	0.000
74	3	74	PHE	0	-0.048	-0.026	70.212	0.000	0.000	0.000	0.000	0.000	0.000
75	3	75	GLN	0	0.053	0.026	72.719	0.000	0.000	0.000	0.000	0.000	0.000
76	3	76	MET	0	-0.023	0.009	66.722	0.000	0.000	0.000	0.000	0.000	0.000
77	3	77	ASP	-1	-0.822	-0.907	66.283	-0.018	-0.018	0.000	0.000	0.000	0.000
78	3	78	VAL	0	-0.045	-0.023	63.009	-0.001	-0.001	0.000	0.000	0.000	0.000
79	3	79	SER	0	0.024	-0.015	60.362	-0.001	-0.001	0.000	0.000	0.000	0.000
80	3	80	LEU	0	-0.001	-0.009	56.998	0.001	0.001	0.000	0.000	0.000	0.000
81	3	81	SER	0	-0.003	0.002	58.774	0.000	0.000	0.000	0.000	0.000	0.000
82	3	82	ALA	0	-0.003	0.017	60.924	0.001	0.001	0.000	0.000	0.000	0.000
83	3	83	ALA	0	0.066	0.031	64.602	0.000	0.000	0.000	0.000	0.000	0.000
84	3	84	GLU	-1	-0.861	-0.950	66.677	-0.018	-0.018	0.000	0.000	0.000	0.000
85	3	85	LEU	0	0.009	-0.001	62.099	0.000	0.000	0.000	0.000	0.000	0.000
86	3	86	HIS	0	0.006	0.026	62.583	-0.001	-0.001	0.000	0.000	0.000	0.000
87	3	87	GLY	0	-0.003	-0.003	62.234	0.000	0.000	0.000	0.000	0.000	0.000
88	3	88	THR	0	-0.058	-0.038	61.783	-0.001	-0.001	0.000	0.000	0.000	0.000
89	3	89	TYR	0	0.063	0.019	53.916	-0.001	-0.001	0.000	0.000	0.000	0.000
90	3	90	VAL	0	0.035	0.012	57.122	-0.001	-0.001	0.000	0.000	0.000	0.000
91	3	91	ALA	0	0.047	0.044	56.682	-0.001	-0.001	0.000	0.000	0.000	0.000
92	3	92	SER	0	-0.002	-0.010	56.603	0.000	0.000	0.000	0.000	0.000	0.000
93	3	93	LEU	0	-0.071	-0.013	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
94	3	94	SER	0	0.015	-0.036	52.153	-0.002	-0.002	0.000	0.000	0.000	0.000
95	3	95	SER	0	-0.035	-0.009	52.537	-0.001	-0.001	0.000	0.000	0.000	0.000
96	3	96	PHE	0	0.012	0.025	48.164	0.000	0.000	0.000	0.000	0.000	0.000
97	3	97	PHE	0	-0.021	-0.014	45.847	-0.003	-0.003	0.000	0.000	0.000	0.000
98	3	98	ALA	0	0.043	0.031	48.135	0.002	0.002	0.000	0.000	0.000	0.000
99	3	99	GLN	0	-0.034	-0.016	48.859	0.000	0.000	0.000	0.000	0.000	0.000
100	3	100	TYR	0	0.029	0.014	50.788	-0.002	-0.002	0.000	0.000	0.000	0.000
101	3	101	ARG	1	0.810	0.885	51.885	0.038	0.038	0.000	0.000	0.000	0.000
102	3	102	GLY	0	0.032	0.021	54.404	-0.001	-0.001	0.000	0.000	0.000	0.000
103	3	103	SER	0	-0.044	-0.048	57.251	0.001	0.001	0.000	0.000	0.000	0.000
104	3	104	LEU	0	-0.003	-0.005	59.595	-0.001	-0.001	0.000	0.000	0.000	0.000
105	3	105	ASN	0	0.010	0.013	62.370	0.001	0.001	0.000	0.000	0.000	0.000
106	3	106	PHE	0	0.041	0.022	64.766	0.000	0.000	0.000	0.000	0.000	0.000
107	3	107	ASN	0	-0.063	-0.029	67.323	0.001	0.001	0.000	0.000	0.000	0.000
108	3	108	PHE	0	0.032	0.016	70.275	0.000	0.000	0.000	0.000	0.000	0.000
109	3	109	ILE	0	0.025	0.002	71.733	0.000	0.000	0.000	0.000	0.000	0.000
110	3	110	PHE	0	-0.004	0.005	75.778	0.000	0.000	0.000	0.000	0.000	0.000
111	3	111	THR	0	-0.048	-0.031	77.792	0.000	0.000	0.000	0.000	0.000	0.000
112	3	112	GLY	0	0.012	0.008	80.793	0.000	0.000	0.000	0.000	0.000	0.000
113	3	113	ALA	0	0.007	0.004	84.413	0.000	0.000	0.000	0.000	0.000	0.000
114	3	114	ALA	0	0.028	-0.004	86.599	0.000	0.000	0.000	0.000	0.000	0.000
115	3	115	ALA	0	-0.014	0.013	87.677	0.000	0.000	0.000	0.000	0.000	0.000
116	3	116	THR	0	-0.039	-0.037	87.049	0.000	0.000	0.000	0.000	0.000	0.000
117	3	117	LYS	1	0.809	0.885	86.987	0.014	0.014	0.000	0.000	0.000	0.000
118	3	118	ALA	0	0.044	0.016	84.796	0.000	0.000	0.000	0.000	0.000	0.000
119	3	119	LYS	1	0.862	0.926	84.372	0.014	0.014	0.000	0.000	0.000	0.000
120	3	120	PHE	0	0.006	0.002	79.772	0.000	0.000	0.000	0.000	0.000	0.000
121	3	121	LEU	0	0.022	0.017	78.695	0.000	0.000	0.000	0.000	0.000	0.000
122	3	122	VAL	0	-0.007	-0.002	73.528	0.000	0.000	0.000	0.000	0.000	0.000
123	3	123	ALA	0	0.036	0.006	74.668	0.000	0.000	0.000	0.000	0.000	0.000
124	3	124	PHE	0	0.007	0.005	66.332	0.000	0.000	0.000	0.000	0.000	0.000
125	3	125	VAL	0	-0.004	-0.006	70.973	0.000	0.000	0.000	0.000	0.000	0.000
126	3	126	PRO	0	0.041	0.024	68.478	0.000	0.000	0.000	0.000	0.000	0.000
127	3	127	PRO	0	0.009	-0.003	65.489	0.001	0.001	0.000	0.000	0.000	0.000
128	3	128	HIS	0	0.022	0.013	68.618	0.000	0.000	0.000	0.000	0.000	0.000
129	3	129	SER	0	-0.043	-0.042	71.989	0.000	0.000	0.000	0.000	0.000	0.000
130	3	130	ALA	0	0.000	-0.008	74.010	0.000	0.000	0.000	0.000	0.000	0.000
131	3	131	ALA	0	0.040	0.048	73.746	0.000	0.000	0.000	0.000	0.000	0.000
132	3	132	PRO	0	-0.054	-0.007	75.421	0.001	0.001	0.000	0.000	0.000	0.000
133	3	133	LYS	1	0.859	0.887	78.308	0.013	0.013	0.000	0.000	0.000	0.000
134	3	134	THR	0	0.011	-0.002	81.025	0.000	0.000	0.000	0.000	0.000	0.000
135	3	135	ARG	1	0.743	0.805	81.654	0.013	0.013	0.000	0.000	0.000	0.000
136	3	136	ASP	-1	-0.813	-0.876	82.343	-0.013	-0.013	0.000	0.000	0.000	0.000
137	3	137	GLU	-1	-0.782	-0.858	80.727	-0.014	-0.014	0.000	0.000	0.000	0.000
138	3	138	ALA	0	-0.002	-0.006	77.964	0.000	0.000	0.000	0.000	0.000	0.000
139	3	139	MET	0	-0.042	-0.010	78.229	0.000	0.000	0.000	0.000	0.000	0.000
140	3	140	ALA	0	-0.024	-0.008	79.410	0.000	0.000	0.000	0.000	0.000	0.000
141	3	141	CYS	0	-0.069	-0.016	74.303	0.000	0.000	0.000	0.000	0.000	0.000
142	3	142	ILE	0	0.024	0.013	69.852	0.000	0.000	0.000	0.000	0.000	0.000
143	3	143	HIS	0	-0.026	-0.019	73.626	0.000	0.000	0.000	0.000	0.000	0.000
144	3	144	ALA	0	-0.010	0.006	75.247	0.000	0.000	0.000	0.000	0.000	0.000
145	3	145	VAL	0	0.010	0.000	77.115	0.000	0.000	0.000	0.000	0.000	0.000
146	3	146	TRP	0	-0.032	-0.019	77.636	0.000	0.000	0.000	0.000	0.000	0.000
147	3	147	ASP	-1	-0.769	-0.865	80.398	-0.014	-0.014	0.000	0.000	0.000	0.000
148	3	148	VAL	0	0.069	0.037	81.745	0.000	0.000	0.000	0.000	0.000	0.000
149	3	149	GLY	0	-0.019	-0.014	83.012	0.000	0.000	0.000	0.000	0.000	0.000
150	3	150	LEU	0	-0.035	0.012	82.461	0.000	0.000	0.000	0.000	0.000	0.000
151	3	151	ASN	0	-0.003	-0.018	78.234	-0.001	-0.001	0.000	0.000	0.000	0.000
152	3	152	SER	0	0.004	0.005	79.560	0.000	0.000	0.000	0.000	0.000	0.000
153	3	153	ALA	0	0.011	0.004	74.424	0.000	0.000	0.000	0.000	0.000	0.000
154	3	154	PHE	0	0.002	0.010	74.599	0.000	0.000	0.000	0.000	0.000	0.000
155	3	155	SER	0	0.001	-0.013	68.597	0.000	0.000	0.000	0.000	0.000	0.000
156	3	156	PHE	0	-0.001	-0.004	69.526	0.000	0.000	0.000	0.000	0.000	0.000
157	3	157	ASN	0	-0.035	-0.032	62.969	0.000	0.000	0.000	0.000	0.000	0.000
158	3	158	VAL	0	0.021	0.015	64.643	0.001	0.001	0.000	0.000	0.000	0.000
159	3	159	PRO	0	0.017	0.012	63.609	-0.001	-0.001	0.000	0.000	0.000	0.000
160	3	160	TYR	0	-0.006	-0.021	55.938	0.000	0.000	0.000	0.000	0.000	0.000
161	3	161	SER	0	-0.055	-0.047	61.128	0.001	0.001	0.000	0.000	0.000	0.000
162	3	162	SER	0	0.024	-0.007	58.194	0.001	0.001	0.000	0.000	0.000	0.000
163	3	163	PRO	0	-0.020	-0.002	58.818	-0.001	-0.001	0.000	0.000	0.000	0.000
164	3	164	ALA	0	0.036	0.027	54.077	-0.001	-0.001	0.000	0.000	0.000	0.000
165	3	165	ASP	-1	-0.837	-0.895	51.440	-0.036	-0.036	0.000	0.000	0.000	0.000
166	3	166	PHE	0	-0.037	-0.030	48.725	-0.002	-0.002	0.000	0.000	0.000	0.000
167	3	167	MET	0	0.006	0.067	52.997	0.001	0.001	0.000	0.000	0.000	0.000
168	3	168	ALA	0	-0.005	-0.009	53.631	-0.002	-0.002	0.000	0.000	0.000	0.000
169	3	169	VAL	0	-0.033	-0.016	52.994	0.001	0.001	0.000	0.000	0.000	0.000
170	3	170	TYR	0	-0.039	-0.024	52.107	0.002	0.002	0.000	0.000	0.000	0.000
171	3	171	SER	0	-0.024	-0.025	56.170	0.000	0.000	0.000	0.000	0.000	0.000
172	3	172	ALA	0	-0.008	-0.010	58.668	0.000	0.000	0.000	0.000	0.000	0.000
173	3	173	GLU	-1	-0.912	-0.955	60.737	-0.016	-0.016	0.000	0.000	0.000	0.000
174	3	174	ALA	0	-0.025	-0.012	61.991	-0.001	-0.001	0.000	0.000	0.000	0.000
175	3	175	THR	0	0.046	0.028	57.557	0.000	0.000	0.000	0.000	0.000	0.000
176	3	176	VAL	0	-0.034	-0.029	58.430	0.000	0.000	0.000	0.000	0.000	0.000
177	3	177	VAL	0	0.014	-0.007	54.840	-0.001	-0.001	0.000	0.000	0.000	0.000
178	3	178	ASN	0	-0.004	0.007	57.430	0.000	0.000	0.000	0.000	0.000	0.000
179	3	179	VAL	0	0.008	0.010	59.428	0.000	0.000	0.000	0.000	0.000	0.000
180	3	180	SER	0	0.018	-0.004	61.683	0.000	0.000	0.000	0.000	0.000	0.000
181	3	181	GLY	0	-0.012	0.004	63.529	0.000	0.000	0.000	0.000	0.000	0.000
182	3	182	TRP	0	-0.047	-0.027	67.357	0.000	0.000	0.000	0.000	0.000	0.000
183	3	183	LEU	0	-0.036	-0.005	68.933	0.000	0.000	0.000	0.000	0.000	0.000
184	3	184	GLN	0	0.015	0.003	70.840	0.000	0.000	0.000	0.000	0.000	0.000
185	3	185	VAL	0	-0.042	-0.029	74.492	0.000	0.000	0.000	0.000	0.000	0.000
186	3	186	TYR	0	0.006	-0.007	77.146	0.000	0.000	0.000	0.000	0.000	0.000
187	3	187	ALA	0	0.004	-0.005	80.928	0.000	0.000	0.000	0.000	0.000	0.000
188	3	188	LEU	0	-0.027	-0.006	83.423	0.000	0.000	0.000	0.000	0.000	0.000
189	3	189	THR	0	-0.038	-0.033	85.612	0.000	0.000	0.000	0.000	0.000	0.000
190	3	190	ALA	0	-0.004	0.009	87.068	0.000	0.000	0.000	0.000	0.000	0.000
191	3	191	LEU	0	-0.059	-0.018	86.658	0.000	0.000	0.000	0.000	0.000	0.000
192	3	192	THR	0	0.023	0.003	89.057	0.000	0.000	0.000	0.000	0.000	0.000
193	3	193	SER	0	0.012	-0.009	90.925	0.000	0.000	0.000	0.000	0.000	0.000
194	3	194	THR	0	-0.027	-0.012	93.233	0.000	0.000	0.000	0.000	0.000	0.000
195	3	195	ASP	-1	-0.839	-0.925	95.060	-0.010	-0.010	0.000	0.000	0.000	0.000
196	3	196	ILE	0	-0.021	-0.001	93.385	0.000	0.000	0.000	0.000	0.000	0.000
197	3	197	ALA	0	-0.008	-0.001	94.637	0.000	0.000	0.000	0.000	0.000	0.000
198	3	198	VAL	0	-0.051	-0.015	92.637	0.000	0.000	0.000	0.000	0.000	0.000
199	3	199	ASN	0	-0.059	-0.037	89.514	-0.001	-0.001	0.000	0.000	0.000	0.000
200	3	200	SER	0	0.023	0.026	91.341	0.000	0.000	0.000	0.000	0.000	0.000
201	3	201	LYS	1	0.847	0.884	85.160	0.012	0.012	0.000	0.000	0.000	0.000
202	3	202	GLY	0	0.019	0.017	84.810	0.000	0.000	0.000	0.000	0.000	0.000
203	3	203	ARG	1	0.814	0.905	79.486	0.014	0.014	0.000	0.000	0.000	0.000
204	3	204	VAL	0	0.029	0.017	75.843	0.000	0.000	0.000	0.000	0.000	0.000
205	3	205	LEU	0	0.002	0.005	73.425	0.000	0.000	0.000	0.000	0.000	0.000
206	3	206	VAL	0	0.011	0.005	70.357	0.000	0.000	0.000	0.000	0.000	0.000
207	3	207	ALA	0	-0.009	0.001	67.302	0.000	0.000	0.000	0.000	0.000	0.000
208	3	208	VAL	0	-0.004	-0.001	63.204	0.000	0.000	0.000	0.000	0.000	0.000
209	3	209	SER	0	0.002	-0.019	61.357	0.000	0.000	0.000	0.000	0.000	0.000
210	3	210	ALA	0	-0.006	-0.002	57.207	0.000	0.000	0.000	0.000	0.000	0.000
211	3	211	GLY	0	0.017	0.019	59.279	0.000	0.000	0.000	0.000	0.000	0.000
212	3	212	PRO	0	-0.012	-0.016	57.904	-0.001	-0.001	0.000	0.000	0.000	0.000
213	3	213	ASP	-1	-0.819	-0.888	55.615	-0.033	-0.033	0.000	0.000	0.000	0.000
214	3	214	PHE	0	-0.032	0.003	54.698	-0.001	-0.001	0.000	0.000	0.000	0.000
215	3	215	SER	0	-0.023	-0.022	49.429	-0.002	-0.002	0.000	0.000	0.000	0.000
216	3	216	LEU	0	0.028	0.018	49.589	0.002	0.002	0.000	0.000	0.000	0.000
217	3	217	ARG	1	0.858	0.938	45.979	0.041	0.041	0.000	0.000	0.000	0.000
218	3	218	HIS	0	0.006	-0.010	43.736	0.001	0.001	0.000	0.000	0.000	0.000
219	3	219	PRO	0	0.033	0.020	42.336	0.002	0.002	0.000	0.000	0.000	0.000
220	3	220	VAL	0	-0.030	-0.028	44.105	-0.001	-0.001	0.000	0.000	0.000	0.000
221	3	221	ASP	-1	-0.914	-0.942	43.438	-0.040	-0.040	0.000	0.000	0.000	0.000
222	3	222	LEU	0	-0.035	-0.026	46.498	0.001	0.001	0.000	0.000	0.000	0.000
223	3	223	PRO	0	0.002	0.015	50.045	0.001	0.001	0.000	0.000	0.000	0.000
224	3	224	ASP	-1	-0.912	-0.956	51.908	-0.020	-0.020	0.000	0.000	0.000	0.000
225	3	225	LYS	1	0.909	0.946	54.642	0.020	0.020	0.000	0.000	0.000	0.000
226	3	226	GLN	0	-0.012	0.006	57.243	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(3:1:ALA)